N-(diphenylmethyl)-1-ethyl-3-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine

• ChemBase编号: 841424
• 分子式: C27H32N4O2
• 平均质量: 444.56858
• 单一同位素质量: 444.25252628
• SMILES: c1(c2c(n(n1)CC)CCC(C2)NC(c1ccccc1)c1ccccc1)C(=O)N1CCOCC1
• Canonical SMILES: CCn1nc(c2c1CCC(C2)NC(c1ccccc1)c1ccccc1)C(=O)N1CCOCC1
• InChI: InChI=1S/C27H32N4O2/c1-2-31-24-14-13-22(19-23(24)26(29-31)27(32)30-15-17-33-18-16-30)28-25(20-9-5-3-6-10-20)21-11-7-4-8-12-21/h3-12,22,25,28H,2,13-19H2,1H3
• InChIKey: KFHUBWNBPIYNCH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(diphenylmethyl)-1-ethyl-3-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: N-(diphenylmethyl)-1-ethyl-3-(morpholine-4-carbonyl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: N-(diphenylmethyl)-1-ethyl-3-(4-morpholinylcarbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8727281
• LogD (pH = 7.4): 2.3779426
• Log P: 3.8872974
• 摩尔折射率: 141.795 cm^3
• 极化性: 49.942776 Å^3
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.72
• LOG S: -5.41
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 5